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Molecule
Tert-Butyl Peroxybenzoate
CAS: 614-45-9 · C11H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 614-45-9
- Molecular Formula
- C11H14O3
- Molecular Mass
- 194.23 g/mol
Identifiers
CAS Registry Number
614-45-9
SMILES
CC(C)(C)OOC(=O)c1ccccc1
InChI Key
GJBRNHKUVLOCEB-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O3/c1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
Names and Synonyms
- Tert-Butyl Peroxybenzoate Common Name
- Benzenecarboperoxoic acid, 1,1-dimethylethyl ester Synonym
- Peroxybenzoic acid, tert-butyl ester Synonym
- tert-Butyl alcohol, peroxybenzoate Synonym
- tert-Butyl perbenzoate Synonym
- tert-Butyl peroxybenzoate Synonym
- tert-Butyl benzoyl peroxide Synonym
- Benzoyl tert-butyl peroxide Synonym
- Perbutyl Z Synonym
- Esperox 10 Synonym
- Chaloxyd TBPB Synonym
- Kayabutyl B Synonym
- Luperox P Synonym
- Trigonox C Synonym
- Interox TBPB-HA-M 1 Synonym
- TC 5 (vulcanizer) Synonym
- TC 5 Synonym
- CP 02 Synonym
- CP 02 (catalyst) Synonym
- Chaloxyd TBPB-HA-M 1 Synonym
- TBPB-HA-M 1 Synonym
- NSC 674 Synonym
- Link-Cup TBPB Synonym
- t-Butyl peroxybenzoate Synonym
- Trigonox C 50D Synonym
- Norox TBPB Synonym
- Trigonox 93 Synonym
- Luperox PXL Synonym
- V 73 Synonym
- LQ-TBPB Synonym
- TBPB Synonym
- TBPB-HA-M 3 Synonym
- B 802799 Synonym
- Peroxan PB Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.23 g/mol | CAS Common Chemistry |
| 194.23000000000002 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.021 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tert-Butyl_peroxybenzoate | CAS Common Chemistry |
| Canonical SMILES | O=C(OOC(C)(C)C)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O3/c1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GJBRNHKUVLOCEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 8 °C | CAS Common Chemistry |
| Name | tert-Butyl peroxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.573500000000001 | RDKit |
| 2.5735 | RDKit | |
| Molar Refractivity | 52.69550000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 194.094294308 g/mol | RDKit |
| Boiling Point | 75-76 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 194.23 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O3.
